benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

C24H27NO6 — CID 15719211

IUPACbenzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO6/c1-23(2,3)31-19(26)15-24(4)21(27)30-20(18-13-9-6-10-14-18)25(24)22(28)29-16-17-11-7-5-8-12-17/h5-14,20H,15-16H2,1-4H3/t20-,24+/m0/s1
InChIKeyRQUQNQNENBABCQ-GBXCKJPGSA-N
MW425.48 g/mol
LogP4.37
Rot. Bonds5

About benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15719211) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID15719211
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namebenzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO6/c1-23(2,3)31-19(26)15-24(4)21(27)30-20(18-13-9-6-10-14-18)25(24)22(28)29-16-17-11-7-5-8-12-17/h5-14,20H,15-16H2,1-4H3/t20-,24+/m0/s1
InChIKeyRQUQNQNENBABCQ-GBXCKJPGSA-N
XLogP4.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 156678944
tert-butyl 2-[(2S,4R)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate
CID 134870526
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451639
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091024
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
CID 70081898
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (CID 15719211) is benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)C[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RQUQNQNENBABCQ-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H27NO6/c1-23(2,3)31-19(26)15-24(4)21(27)30-20(18-13-9-6-10-14-18)25(24)22(28)29-16-17-11-7-5-8-12-17/h5-14,20H,15-16H2,1-4H3/t20-,24+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15719211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).